PubChemLite - Mr-2034 (C19H27NO2)

Structural Information

Molecular Formula

SMILES

CC1[C@H]2CC3=C([C@@]1(CCN2C[C@H]4CCCO4)C)C=C(C=C3)O

InChI

InChI=1S/C19H27NO2/c1-13-18-10-14-5-6-15(21)11-17(14)19(13,2)7-8-20(18)12-16-4-3-9-22-16/h5-6,11,13,16,18,21H,3-4,7-10,12H2,1-2H3/t13?,16-,18-,19-/m1/s1

InChIKey

NLKLXMMOJZHSCB-SENCRUMESA-N

Compound name

(1R,9R)-1,13-dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.21148	173.7
[M+Na]+	324.19342	179.3
[M-H]-	300.19692	177.5
[M+NH4]+	319.23802	191.9
[M+K]+	340.16736	175.1
[M+H-H2O]+	284.20146	166.1
[M+HCOO]-	346.20240	184.2
[M+CH3COO]-	360.21805	183.1
[M+Na-2H]-	322.17887	175.3
[M]+	301.20365	169.9
[M]-	301.20475	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.21148

173.7

[M+Na]+

324.19342

179.3

[M-H]-

300.19692

177.5

[M+NH4]+

319.23802

191.9

[M+K]+

340.16736

175.1

[M+H-H2O]+

284.20146

166.1

[M+HCOO]-

346.20240

184.2

[M+CH3COO]-

360.21805

183.1

[M+Na-2H]-

322.17887

175.3

[M]+

301.20365

169.9

[M]-

301.20475

169.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mr-2034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe